2,5,6-trimethyl-1,3-benzothiazole

• ChemBase ID: 295755
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: Cc1cc2c(cc1C)sc(n2)C
• Canonical SMILES: Cc1sc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
• InChIKey: ZZLZXZFVVOXVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-1,3-benzothiazole
• IUPAC Traditional name: 2,5,6-trimethyl-1,3-benzothiazole
• Synonyms: 2,5,6-Trimethylbenzothiazole; 2,5,6-三甲基苯并噻唑

Database IDs

• CAS Number: 5683-41-0
• EC Number: 227-148-0
• MDL Number: MFCD00128832
• PubChem SID: 180681286
• PubChem CID: 79765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2584355
• LogD (pH = 7.4): 3.2633166
• Log P: 3.2633793
• Molar Refractivity: 51.6518 cm^3
• Polarizability: 20.923933 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C
• Boiling Point: 143°C/5mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%